Molecular dynamics simulation of condensed-phase chiral molecular propellers

M. Yoneya, Yuka Tabe, H. Yokoyama

    Research output: Contribution to journalArticle

    6 Citations (Scopus)

    Abstract

    Molecular dynamics simulations were performed for an axial-chiral liquid crystalline (LC) monolayer under trans-monolayer gas flow. The rotational dynamics of the monolayer chiral LC molecule along its long-molecular axis were analyzed at the molecular level. We found a precise correspondence between the flow-driven molecular rotation direction and molecular chirality as well as between the rotation direction and the trans-monolayer flow direction. The rotational direction exactly corresponded to what was expected in the proposed chiral molecular propeller model (Tabe, Y.; Yokoyama, H. Nat. Mater. 2003, 2, 806). Among the four trans-monolayer gas species we investigated, we found argon to be the most efficient at driving the chiral molecular propeller and helium the least efficient.

    Original languageEnglish
    Pages (from-to)8320-8326
    Number of pages7
    JournalJournal of Physical Chemistry B
    Volume114
    Issue number25
    DOIs
    Publication statusPublished - 2010 Jul 1

    Fingerprint

    propellers
    Propellers
    Molecular dynamics
    Monolayers
    molecular dynamics
    Computer simulation
    simulation
    molecular rotation
    Crystalline materials
    liquids
    Helium
    chirality
    Argon
    Chirality
    gas flow
    Liquids
    helium
    argon
    Flow of gases
    Gases

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Materials Chemistry
    • Surfaces, Coatings and Films

    Cite this

    Molecular dynamics simulation of condensed-phase chiral molecular propellers. / Yoneya, M.; Tabe, Yuka; Yokoyama, H.

    In: Journal of Physical Chemistry B, Vol. 114, No. 25, 01.07.2010, p. 8320-8326.

    Research output: Contribution to journalArticle

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